Task 38608105
| Name | p38_A21_A31_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND7693_0 |
| Workunit | 31561523 |
| Created | 14 Apr 2026, 15:08:08 UTC |
| Sent | 14 Apr 2026, 15:21:56 UTC |
| Report deadline | 19 Apr 2026, 15:21:56 UTC |
| Received | 15 Apr 2026, 10:28:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650006 |
| Run time | 3 hours 30 min 35 sec |
| CPU time | 3 hours 20 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,168.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 580.84 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:16:54 (3636): wrapper (7.9.26016): starting
18:16:54 (3636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A31_0.pdb
QB_A21_A31_0.xml
QB_A21_A31.inpcrd
QB_A21_A31_input.yaml
QB_A21_A31.pdb
QB_A21_A31.prmtop
QB_A21_A31_sys.xml
run.bat
run.sh
18:16:55 (3636): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:16:55 (3636): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'H:\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'H:\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
07:55:34 (30872): wrapper (7.9.26016): starting
07:55:34 (30872): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file H:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:26:07 (30872): C:/Windows/system32/cmd.exe exited; CPU time 12024.875000
11:26:07 (30872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 239985792 bytes.
Dumping objects ->
{1545} normal block at 0x0000017F4448E260, 48 bytes long.
Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{1534} normal block at 0x0000017F4448C360, 32 bytes long.
Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{1523} normal block at 0x0000017F4448CA80, 32 bytes long.
Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1512} normal block at 0x0000017F4448C300, 32 bytes long.
Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{1501} normal block at 0x0000017F4448C2A0, 32 bytes long.
Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C
{1470} normal block at 0x0000017F4448E110, 48 bytes long.
Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000017F444957F0, 8 bytes long.
Data: < E > 00 00 E2 45 7F 01 00 00
{311} normal block at 0x0000017F444953E0, 8 bytes long.
Data: < dID > 00 64 49 44 7F 01 00 00
{302} normal block at 0x0000017F44476340, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000017F44495570, 16 bytes long.
Data: < cID > 08 63 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000017F44495610, 16 bytes long.
Data: < bID > E0 62 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000017F4448BFA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000017F444958E0, 16 bytes long.
Data: < bID > B8 62 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000017F44495520, 16 bytes long.
Data: < bID > 90 62 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000017F44495250, 16 bytes long.
Data: <hbID > 68 62 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017F44495E80, 16 bytes long.
Data: <@bID > 40 62 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017F4448E030, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000017F44495DE0, 16 bytes long.
Data: < bGD > D8 62 47 44 7F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017F4448BE20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000017F44495D40, 16 bytes long.
Data: < bGD > B0 62 47 44 7F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017F44495CF0, 16 bytes long.
Data: < bGD > 88 62 47 44 7F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017F44495200, 16 bytes long.
Data: <`bGD > 60 62 47 44 7F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017F444959D0, 16 bytes long.
Data: <8bGD > 38 62 47 44 7F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017F44495070, 16 bytes long.
Data: < bGD > 10 62 47 44 7F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017F44495020, 16 bytes long.
Data: < aGD > E8 61 47 44 7F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017F4448C9C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000017F44495F70, 16 bytes long.
Data: < aGD > C0 61 47 44 7F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017F444761C0, 320 bytes long.
Data: <p_ID HD > 70 5F 49 44 7F 01 00 00 C0 C9 48 44 7F 01 00 00
{281} normal block at 0x0000017F44495B60, 16 bytes long.
Data: < bID > 20 62 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017F44495A70, 16 bytes long.
Data: < aID > F8 61 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017F4448C4E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000017F44495A20, 16 bytes long.
Data: < aID > D0 61 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017F4448C1E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000017F44495CA0, 16 bytes long.
Data: < aID > 18 61 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017F444950C0, 16 bytes long.
Data: < `ID > F0 60 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017F44495ED0, 16 bytes long.
Data: < `ID > C8 60 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000017F44495C00, 16 bytes long.
Data: < `ID > A0 60 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017F444951B0, 16 bytes long.
Data: <x`ID > 78 60 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017F444954D0, 16 bytes long.
Data: <P`ID > 50 60 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017F44495480, 16 bytes long.
Data: < HD > 20 E4 48 44 7F 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017F4448E420, 40 bytes long.
Data: < TID HD > 80 54 49 44 7F 01 00 00 10 E1 48 44 7F 01 00 00
{267} normal block at 0x0000017F44495E30, 16 bytes long.
Data: <0`ID > 30 60 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017F44495160, 16 bytes long.
Data: < `ID > 08 60 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017F4448C420, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000017F44495430, 16 bytes long.
Data: < _ID > E0 5F 49 44 7F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017F44495FE0, 992 bytes long.
Data: <0TID HD > 30 54 49 44 7F 01 00 00 20 C4 48 44 7F 01 00 00
{99} normal block at 0x0000017F4448BE80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000017F44487750, 16 bytes long.
Data: <P HD > 50 DF 48 44 7F 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000017F4448DF50, 40 bytes long.
Data: <PwHD HD > 50 77 48 44 7F 01 00 00 80 BE 48 44 7F 01 00 00
{76} normal block at 0x0000017F44486E90, 16 bytes long.
Data: < ;{ > 80 EA 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000017F444875C0, 16 bytes long.
Data: <@ ;{ > 40 E9 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000017F44487AC0, 16 bytes long.
Data: < W8{ > F8 57 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000017F44487BB0, 16 bytes long.
Data: < W8{ > D8 57 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000017F44486E40, 16 bytes long.
Data: <P 8{ > 50 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000017F44487340, 16 bytes long.
Data: <0 8{ > 30 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000017F44486F30, 16 bytes long.
Data: < 8{ > E0 02 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017F44487CA0, 16 bytes long.
Data: < 8{ > 10 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000017F44487980, 16 bytes long.
Data: <p 8{ > 70 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017F44487390, 16 bytes long.
Data: < 6{ > 18 C0 36 7B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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